(2R,15S)-2,15-dimethyl-5-methylidenetetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-one

• ChemBase ID: 182114
• Molecular Formular: C20H26O
• Molecular Mass: 282.41984
• Monoisotopic Mass: 282.19836545
• SMILES: [C@@]12(C(=CC(=C)C=C2)CCC2C1CC[C@]1(C2CCC1=O)C)C
• Canonical SMILES: C=C1C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2=O)C)C
• InChI: InChI=1S/C20H26O/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(21)20(16,3)11-9-17(15)19/h8,10,12,15-17H,1,4-7,9,11H2,2-3H3/t15?,16?,17?,19-,20-/m0/s1
• InChIKey: MYVNEGIKJOXOIB-GTSVPISWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-2,15-dimethyl-5-methylidenetetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-one
• IUPAC Traditional name: (2R,15S)-2,15-dimethyl-5-methylidenetetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-one

Database IDs

• PubChem SID: 164238024
• PubChem CID: 16395359

CALCULATED PROPERTIES

• Acid pKa: 19.961298
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3258753
• LogD (pH = 7.4): 4.3258753
• Log P: 4.3258753
• Molar Refractivity: 88.4321 cm^3
• Polarizability: 34.03364 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds